SEQ2FUN

BioLiP

PDB CCD ID: F31
Number of entries in BioLiP: 2
Chemical formula: C9 H11 N O2
InChI: InChI=1S/C9H11NO2/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-5H,10H2,1-2H3
InChIKey: LNRPHCWGORQWPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)c1ccc(c(c1)OC)N
CACTVS 3.385COc1cc(ccc1N)C(C)=O
Name:1-(4-azanyl-3-methoxy-phenyl)ethanone
ChEMBL: CHEMBL4059543
ZINC: ZINC000008730218
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).